KEGG   COMPOUND: C08843
Entry
C08843                      Compound                               
Name
Adonitoxin;
Adonitoxigenin 3-O-alpha-L-rhamnoside
Formula
C29H42O10
Exact mass
550.2778
Mol weight
550.6378
Structure
Brite
Lipids [BR:br08002]
 ST  Sterol lipids
  ST01 Sterols
   ST0112 Cardanolides and derivatives
    C08843  Adonitoxin
Phytochemical compounds [BR:br08003]
 Terpenoids
  Steroids
   Cardanolide
    C08843  Adonitoxin
Glycosides [BR:br08021]
 O-glycosides
  Cardiac glycosides
   C08843  Adonitoxin
Other DBs
CAS: 17651-61-5
PubChem: 11036
LIPIDMAPS: LMST01120020
KNApSAcK: C00003599
3DMET: B02453
NIKKAJI: J9.105G
LinkDB
KCF data

ATOM        39
            1   C1y C    21.9351  -23.3496
            2   C1y C    21.9138  -24.7296
            3   O2x O    20.7430  -22.6412
            4   C1y C    20.7132  -25.4025
            5   O1a O    23.1016  -25.4222
            6   C1y C    19.5394  -23.3187
            7   C1y C    19.5232  -24.7019
            8   O1a O    20.6970  -26.7855
            9   C1a C    18.3524  -22.6134
            10  O1a O    18.3247  -25.3825
            11  C1z C    26.7267  -20.5987
            12  C1y C    27.9269  -19.9111
            13  C1y C    26.7208  -21.9795
            14  C1x C    25.5380  -19.9111
            15  C4a C    26.7150  -19.2177
            16  C1y C    29.1097  -20.6103
            17  C1x C    27.9385  -18.5360
            18  C1x C    27.9152  -22.6729
            19  C1x C    25.5380  -22.6670
            20  C1x C    24.3378  -20.5987
            21  O4a O    25.5147  -18.5301
            22  C1z C    30.3041  -19.9285
            23  C1x C    29.1097  -21.9911
            24  C1x C    29.1330  -17.8602
            25  C1y C    24.3378  -21.9795
            26  C1z C    30.3215  -18.5594
            27  C1x C    32.6813  -19.9577
            28  O1a O    30.2867  -21.3036
            29  O2a O    23.1491  -22.6670
            30  C1y C    31.5219  -17.8835
            31  C1a C    30.3100  -17.1784
            32  C1y C    32.6987  -18.5884
            33  C2y C    31.5160  -16.5025
            34  O1a O    33.8874  -17.8892
            35  C1x C    31.0849  -15.1974
            36  C2x C    32.8910  -16.5025
            37  O7x O    32.2035  -14.3875
            38  C7x C    33.3106  -15.1974
            39  O6a O    34.6216  -14.7604
BOND        44
            1     6   7 1
            2     1   2 1
            3     1   3 1
            4     2   4 1
            5     2   5 1 #Down
            6     3   6 1
            7     4   7 1
            8     4   8 1 #Down
            9     6   9 1 #Down
            10    7  10 1 #Up
            11   11  12 1
            12   11  13 1
            13   11  14 1
            14   11  15 1 #Up
            15   12  16 1
            16   12  17 1
            17   13  18 1
            18   13  19 1
            19   14  20 1
            20   15  21 2
            21   16  22 1
            22   16  23 1
            23   17  24 1
            24   19  25 1
            25   22  26 1
            26   22  27 1
            27   22  28 1 #Up
            28   25  29 1 #Up
            29   26  30 1
            30   26  31 1 #Up
            31   27  32 1
            32   30  33 1
            33   32  34 1 #Up
            34   33  35 1
            35   33  36 2
            36   35  37 1
            37   36  38 1
            38   38  39 2
            39   18  23 1
            40   20  25 1
            41   24  26 1
            42   30  32 1
            43   37  38 1
            44    1  29 1 #Up

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